Molecular Properties | |
SMILES: | CC(C)(C#N)C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1 |
MW: | 500.26 |
Fraction sp3: | 0.33 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 86.09 |
cLogP: | 5.5 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Long aliphatic chain
PET-UNK-7d68125a-3
0.862
PET-UNK-7d68125a-4
0.750
JOE-NOR-4e4adc6b-1
0.734
LON-WEI-adc59df6-47
0.728
LON-POS-586a7c45-1
0.728
PAU-WEI-5b8d5051-1
0.728
PAU-WEI-5b8d5051-2
0.728
PET-UNK-7d68125a-1
0.726
ALP-UNI-c3ef0aba-3
0.719
LON-WEI-2e27a2e5-2
0.717
ALP-POS-95f71980-21
0.713
ALP-POS-02c6a514-33
0.711
ALP-POS-02c6a514-11
0.710
LON-WEI-2e27a2e5-1
0.695
MAT-POS-f2460aef-2
0.695
ALP-POS-02c6a514-26
0.695
MAT-POS-f2460aef-1
0.695
ALP-POS-305f6ec3-46
0.691
ALP-POS-95f71980-2
0.688
ALP-POS-95f71980-17
0.688
PET-UNK-48ab5cd7-1
0.684
ALP-POS-02c6a514-25
0.684
ALP-POS-02c6a514-46
0.684
ALP-POS-305f6ec3-59
0.680
ALP-POS-02c6a514-12
0.680
ALP-POS-95f71980-4
0.680
ALP-POS-305f6ec3-49
0.680
ALP-POS-02c6a514-52
0.680
ALP-POS-305f6ec3-41
0.673
PET-UNK-48ab5cd7-3
0.673
ALP-POS-305f6ec3-44
0.673
PET-UNK-48ab5cd7-2
0.673
ALP-POS-02c6a514-22
0.673
ALP-POS-305f6ec3-27
0.673
ALP-POS-305f6ec3-6
0.667
ALP-POS-95f71980-7
0.667
ALP-POS-305f6ec3-48
0.667
ALP-POS-305f6ec3-55
0.667
ALP-POS-95f71980-22
0.667
ALP-POS-95f71980-25
0.667
ALP-POS-305f6ec3-14
0.667
MAT-POS-f2460aef-3
0.667
MAT-POS-f2460aef-4
0.667
MAT-POS-f2460aef-5
0.667
ALP-POS-95f71980-24
0.667
ALP-POS-02c6a514-6
0.667
ALP-POS-02c6a514-49
0.667
ALP-POS-02c6a514-50
0.667
ALP-POS-305f6ec3-33
0.663
ALP-POS-305f6ec3-51
0.660
ALP-POS-95f71980-6
0.660
ALP-POS-95f71980-23
0.660
ALP-POS-305f6ec3-2
0.660
ALP-POS-305f6ec3-56
0.660
ALP-POS-95f71980-29
0.660
ALP-POS-305f6ec3-19
0.657
ALP-POS-305f6ec3-20
0.657
ALP-POS-305f6ec3-3
0.653
ALP-POS-305f6ec3-38
0.653
ALP-POS-305f6ec3-39
0.653
ALP-POS-305f6ec3-40
0.653
ALP-POS-305f6ec3-52
0.653
ALP-POS-305f6ec3-4
0.650
LON-WEI-babf2c61-9
0.649
PET-UNK-48ab5cd7-6
0.647
ALP-POS-305f6ec3-28
0.647
ALP-POS-305f6ec3-57
0.647
ALP-POS-305f6ec3-17
0.644
ALP-POS-02c6a514-17
0.641
ALP-POS-305f6ec3-54
0.641
ALP-POS-305f6ec3-50
0.641
ALP-POS-02c6a514-40
0.641
ALP-POS-02c6a514-51
0.641
ALP-POS-95f71980-18
0.641
ALP-POS-95f71980-11
0.636
ALP-POS-305f6ec3-35
0.635
ALP-POS-305f6ec3-12
0.635
ALP-POS-305f6ec3-23
0.635
ALP-POS-305f6ec3-10
0.626
ALP-POS-305f6ec3-45
0.626
ALP-POS-305f6ec3-16
0.626
ALP-POS-305f6ec3-42
0.623
ALP-POS-02c6a514-45
0.617
ALP-POS-305f6ec3-5
0.611
ALP-POS-305f6ec3-7
0.606
ALP-POS-305f6ec3-18
0.606
ALP-POS-305f6ec3-36
0.606
ALP-POS-305f6ec3-1
0.606
ALP-POS-305f6ec3-53
0.593
ALP-POS-305f6ec3-58
0.591
WIL-UNI-354943b6-10
0.590
ALP-UNI-fe744232-18
0.590
ALP-POS-305f6ec3-30
0.589
ALP-POS-305f6ec3-47
0.589
ALP-POS-305f6ec3-31
0.584
ALP-POS-305f6ec3-24
0.584
ALP-POS-305f6ec3-32
0.584
ALP-POS-305f6ec3-8
0.584
ALP-POS-305f6ec3-21
0.584
ALP-POS-b0bc6a46-24
0.583